N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide

C29H42FN5O2 — CID 29087467

IUPACN-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
SMILESCCOCCCNC(=O)CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C29H42FN5O2/c1-2-37-21-7-15-32-29(36)12-11-24-22-33(23-25-8-5-6-14-31-25)16-13-27(24)34-17-19-35(20-18-34)28-10-4-3-9-26(28)30/h3-6,8-10,14,24,27H,2,7,11-13,15-23H2,1H3,(H,32,36)/t24-,27+/m0/s1
InChIKeyUVQNXOZAAOVPFV-RPLLCQBOSA-N
MW511.69 g/mol
LogP3.56
Rot. Bonds12

About N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide

N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide (PubChem CID 29087467) has the molecular formula C29H42FN5O2 and a molecular weight of 511.69 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
PubChem CID29087467
Molecular FormulaC29H42FN5O2
Molecular Weight511.69 g/mol
Exact Mass511.33
IUPAC NameN-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
SMILESCCOCCCNC(=O)CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C29H42FN5O2/c1-2-37-21-7-15-32-29(36)12-11-24-22-33(23-25-8-5-6-14-31-25)16-13-27(24)34-17-19-35(20-18-34)28-10-4-3-9-26(28)30/h3-6,8-10,14,24,27H,2,7,11-13,15-23H2,1H3,(H,32,36)/t24-,27+/m0/s1
InChIKeyUVQNXOZAAOVPFV-RPLLCQBOSA-N
XLogP3.56
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.69
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
CID 56857828
3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 118756858
3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide
CID 28740083
3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 45248346
N-(4-methylsulfanylphenyl)-3-[(3R,4S)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide
CID 133134725
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3S,4R)-4-morpholin-4-yl-1-(pyridin-2-ylmethyl)piperidin-3-yl]propan-1-one
CID 29213895
N-[(3,4-dimethoxyphenyl)methyl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
CID 45176062
N,N-dimethyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanamide
CID 26337819
methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 26340779
methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
CID 29258919
methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 29210381
3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 118760522

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide?
The IUPAC name of N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide (CID 29087467) is N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide.
What is the SMILES notation for N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide?
The canonical SMILES for N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide is CCOCCCNC(=O)CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide?
The InChIKey is UVQNXOZAAOVPFV-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H42FN5O2/c1-2-37-21-7-15-32-29(36)12-11-24-22-33(23-25-8-5-6-14-31-25)16-13-27(24)34-17-19-35(20-18-34)28-10-4-3-9-26(28)30/h3-6,8-10,14,24,27H,2,7,11-13,15-23H2,1H3,(H,32,36)/t24-,27+/m0/s1.
What are the key properties of N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide?
N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide has a molecular weight of 511.69 g/mol, XLogP of 3.56, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 29087467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).